Information card for entry 2220587

Structure parameters

• Chemical name: 3-(4-Methoxyphenyl)-1<i>H</i>-isochromen-1-one
• Formula: C16 H12 O3
• Calculated formula: C16 H12 O3
• SMILES: COc1ccc(cc1)c1cc2ccccc2c(=O)o1
• Title of publication: 3-(4-Methoxyphenyl)-1<i>H</i>-isochromen-1-one
• Authors of publication: Maiyalagan, T.; Hathwar, Venkatesha R.; Manivel, P.; Arslan, N. Burcu; Khan, F. Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o128
• a: 15.5949 ± 0.0015 Å
• b: 11.8464 ± 0.0011 Å
• c: 15.1824 ± 0.0014 Å
• α: 90°
• β: 117.838 ± 0.002°
• γ: 90°
• Cell volume: 2480.2 ± 0.4 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes